From owner-chemistry.,at,.ccl.net Sun Jun 20 13:37:00 2021
From: "Sahar Ashtari s.ashtari.j,gmail.com" <owner-chemistry(~)server.ccl.net>
To: CCL
Subject: CCL:G: Overlap matrix between ground and excited state using DFT
Message-Id: <-54409-210620122550-13529-qWsglDNPk97M6haWCK0Kdw(~)server.ccl.net>
X-Original-From: "Sahar  Ashtari" <s.ashtari.j ~~ gmail.com>
Date: Sun, 20 Jun 2021 12:25:48 -0400


Sent to CCL by: "Sahar  Ashtari" [s.ashtari.j++gmail.com]
Dear all,

 I need to calculate the excited and 
ground state overlap using DFT and TD-DFT. 
Right now I am working with Orca 4.2 and 
Gaussian 16. I know I can get the non-
adiabatic coupling matrix elements from 
either of them which are the derivatives 
of the so-called overlaps but I cannot 
find a way to get the actual overlaps in 
the output. Does anybody know a way to get 
these values, especially with these two 
packages?

Bests,
Sahar Ashtari